1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoro-3-methylazetidine

C22H38FN — CID 166945024

IUPAC1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoro-3-methylazetidine
SMILESC/C=C(\C=C(CC(C)CC)/C(=C/CCC)CC)CN1CC(C)(F)C1
InChIInChI=1S/C22H38FN/c1-7-11-12-20(10-4)21(13-18(5)8-2)14-19(9-3)15-24-16-22(6,23)17-24/h9,12,14,18H,7-8,10-11,13,15-17H2,1-6H3/b19-9+,20-12+,21-14-
InChIKeyPPCRVSWTMBMCGR-RFAPZLDOSA-N
MW335.55 g/mol
LogP6.48
Rot. Bonds10

About 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoro-3-methylazetidine

1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoro-3-methylazetidine (PubChem CID 166945024) has the molecular formula C22H38FN and a molecular weight of 335.55 g/mol. Its IUPAC name is 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoro-3-methylazetidine.

Molecular Properties

Compound Name1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoro-3-methylazetidine
PubChem CID166945024
Molecular FormulaC22H38FN
Molecular Weight335.55 g/mol
Exact Mass335.30
IUPAC Name1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoro-3-methylazetidine
SMILESC/C=C(\C=C(CC(C)CC)/C(=C/CCC)CC)CN1CC(C)(F)C1
InChIInChI=1S/C22H38FN/c1-7-11-12-20(10-4)21(13-18(5)8-2)14-19(9-3)15-24-16-22(6,23)17-24/h9,12,14,18H,7-8,10-11,13,15-17H2,1-6H3/b19-9+,20-12+,21-14-
InChIKeyPPCRVSWTMBMCGR-RFAPZLDOSA-N
XLogP6.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.55
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoro-3-methylazetidine?
The IUPAC name of 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoro-3-methylazetidine (CID 166945024) is 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoro-3-methylazetidine.
What is the SMILES notation for 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoro-3-methylazetidine?
The canonical SMILES for 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoro-3-methylazetidine is C/C=C(\C=C(CC(C)CC)/C(=C/CCC)CC)CN1CC(C)(F)C1.
What is the InChIKey of 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoro-3-methylazetidine?
The InChIKey is PPCRVSWTMBMCGR-RFAPZLDOSA-N. The full InChI is InChI=1S/C22H38FN/c1-7-11-12-20(10-4)21(13-18(5)8-2)14-19(9-3)15-24-16-22(6,23)17-24/h9,12,14,18H,7-8,10-11,13,15-17H2,1-6H3/b19-9+,20-12+,21-14-.
What are the key properties of 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoro-3-methylazetidine?
1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoro-3-methylazetidine has a molecular weight of 335.55 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,3Z,5E)-5-ethyl-2-ethylidene-4-(2-methylbutyl)nona-3,5-dienyl]-3-fluoro-3-methylazetidine is sourced from PubChem (CID 166945024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).